1-[4-(cyanomethyl)-1-(3-fluorophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C23H22F2N6O — CID 71534524

IUPAC1-[4-(cyanomethyl)-1-(3-fluorophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(c2cccc(F)c2)CC1
InChIInChI=1S/C23H22F2N6O/c24-16-4-6-18(7-5-16)28-22-20(21(27)32)15-31(29-22)23(8-11-26)9-12-30(13-10-23)19-3-1-2-17(25)14-19/h1-7,14-15H,8-10,12-13H2,(H2,27,32)(H,28,29)
InChIKeyREILYNPBUVVEBG-UHFFFAOYSA-N
MW436.47 g/mol
LogP3.91
Rot. Bonds6

About 1-[4-(cyanomethyl)-1-(3-fluorophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[4-(cyanomethyl)-1-(3-fluorophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 71534524) has the molecular formula C23H22F2N6O and a molecular weight of 436.47 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-(3-fluorophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-(3-fluorophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID71534524
Molecular FormulaC23H22F2N6O
Molecular Weight436.47 g/mol
Exact Mass436.18
IUPAC Name1-[4-(cyanomethyl)-1-(3-fluorophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(c2cccc(F)c2)CC1
InChIInChI=1S/C23H22F2N6O/c24-16-4-6-18(7-5-16)28-22-20(21(27)32)15-31(29-22)23(8-11-26)9-12-30(13-10-23)19-3-1-2-17(25)14-19/h1-7,14-15H,8-10,12-13H2,(H2,27,32)(H,28,29)
InChIKeyREILYNPBUVVEBG-UHFFFAOYSA-N
XLogP3.91
TPSA99.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-(3-fluorophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-(3-fluorophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 71534524) is 1-[4-(cyanomethyl)-1-(3-fluorophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-(3-fluorophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-(3-fluorophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(c2cccc(F)c2)CC1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-(3-fluorophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is REILYNPBUVVEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O/c24-16-4-6-18(7-5-16)28-22-20(21(27)32)15-31(29-22)23(8-11-26)9-12-30(13-10-23)19-3-1-2-17(25)14-19/h1-7,14-15H,8-10,12-13H2,(H2,27,32)(H,28,29).
What are the key properties of 1-[4-(cyanomethyl)-1-(3-fluorophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-(3-fluorophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 436.47 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)-1-(3-fluorophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 71534524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).